Determinates the prevalence of crystal-induced artifacts and water-mediated contacts in protein-ligand complexes. LIGCRYST can identify the experimental binding pose in a set of decoy ligand poses when the experimental binding pose is not influenced by crystal contacts. It allows researchers to perform analysis on single protein-ligand complexes deposited in the Protein Data Bank (PDB). The tool will supply lists of interactions between the ligand and nonbiological crystal contacts, biological crystal contacts, and co-crystallized water molecules.
School of Biomolecular and Biomedical Science, Centre for Synthesis and Chemical Biology, UCD Conway Institute, University College Dublin, Belfield, Dublin, Ireland; School of Computer Science and Informatics, University College Dublin, Belfield, Dublin, Ireland
LIGCRYST funding source(s)
Supported by a Science Foundation Ireland Research Frontiers Programme Grant 05/RFP/CMS0029, a CSCB grant, and a Science Foundation Ireland President of Ireland Young Researcher Award 04/YI1/M537.